Receptor
PDB id Resolution Class Description Source Keywords
2W8Q 2.4 Å EC: 1.2.1.24 THE CRYSTAL STRUCTURE OF HUMAN SSADH IN COMPLEX WITH SSA. HOMO SAPIENS MITOCHONDRION DEHYDROGENASE OXIDOREDUCTASE TRANSIT PEPTIDE DISEASE MUTATION SSA NAD SSADH POLYMORPHISM MITOCHONDRIA
Ref.: REDOX-SWITCH MODULATION OF HUMAN SSADH BY DYNAMIC CATALYTIC LOOP. EMBO J. V. 28 959 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1101;
A:1102;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SIN A:3001;
Valid;
none;
submit data
118.088 C4 H6 O4 C(CC(...
SO4 A:1001;
A:1002;
A:1003;
A:1004;
A:1005;
A:1006;
A:1007;
A:1008;
A:1009;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2W8Q 2.4 Å EC: 1.2.1.24 THE CRYSTAL STRUCTURE OF HUMAN SSADH IN COMPLEX WITH SSA. HOMO SAPIENS MITOCHONDRION DEHYDROGENASE OXIDOREDUCTASE TRANSIT PEPTIDE DISEASE MUTATION SSA NAD SSADH POLYMORPHISM MITOCHONDRIA
Ref.: REDOX-SWITCH MODULATION OF HUMAN SSADH BY DYNAMIC CATALYTIC LOOP. EMBO J. V. 28 959 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2W8Q - SIN C4 H6 O4 C(CC(=O)O)....
2 2W8R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3JZ4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2W8Q - SIN C4 H6 O4 C(CC(=O)O)....
3 2W8R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5AC1 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
2 5L2O ic50 = 0.76 uM 6ZW C14 H17 N O2 CCN(CC)c1c....
3 5L2N ic50 = 2.8 uM 6ZU C18 H16 O5 S CC1=C(C(=O....
4 1BXS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5ABM - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
6 5L2M Ki = 170 nM 6ZY C22 H25 N O4 Cc1c(oc2c1....
7 4X4L ic50 = 4.6 uM 3XG C21 H25 N3 O3 S2 CCOC(=O)CS....
8 5AC0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4WP7 ic50 = 0.8 uM 3SR C22 H30 N6 O4 CC(C)CCn1c....
10 4WB9 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 4WPN ic50 = 0.21 uM 3ST C19 H30 N6 O3 CC(C)CCn1c....
12 5AC2 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
13 4I9B - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 4I3X - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 5N5S Kd = 31 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 4PZ2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
17 1WNB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 3IWK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 4A0M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 4GNZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 3RHR Kd = 5.7 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
22 3RHJ Kd = 0.0073 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
23 4GO2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
24 2O2R - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
25 3RHL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 3RHO Kd = 0.26 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 3RHQ Kd = 9.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 2O2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 3JZ4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 1O01 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 2ONM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 2VLE - DZN C21 H20 O9 c1cc(ccc1C....
33 3INL - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
34 3SZ9 - I3E C11 H14 O CCc1ccc(cc....
35 4FR8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 1O04 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
37 3INJ - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
38 2ONP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 1O02 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 5L13 Ki = 19 nM 6ZE C17 H18 O3 CCCC1=C(c2....
41 1NZX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 4KWG ic50 = 2.4 uM 2AK C9 H6 Br N O2 Cc1cc2c(c(....
43 4KWF ic50 = 82 uM 3AK C15 H11 N O2 c1ccc(cc1)....
44 4FQF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 1NZZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 5X5U - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 2W8Q - SIN C4 H6 O4 C(CC(=O)O)....
48 2W8R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 1UXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50 1UXR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
51 1UXQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
52 2IMP - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
53 3ZQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
54 2WOX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
55 5IUW - IAC C10 H9 N O2 c1ccc2c(c1....
56 5IUV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
57 1O9J - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 4I8P - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 3IWJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 1T90 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 6ALJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 6B5G Kd = 0.26 uM CQY C21 H26 N4 O4 S CCOc1ccsc1....
63 6B5H Kd = 1.1 uM CU4 C24 H17 F N4 O3 S CS(=O)(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 BUA 0.5625 0.611111
5 SLP 0.5625 0.6
6 0L1 0.5625 0.833333
7 GUA 0.5625 0.882353
8 AKG 0.526316 0.833333
9 PML 0.5 0.789474
10 MLA 0.5 0.722222
11 2IT 0.5 0.625
12 SSN 0.473684 0.866667
13 AZ1 0.473684 0.75
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 2w8q.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 2w8q.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 2w8q.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 2w8q.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 2w8q.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 2w8q.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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